(2R)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 820885
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C18H24N4O3/c1-24-16-6-2-4-14(12-22-8-3-5-15(22)18(19)23)17(16)25-11-10-21-9-7-20-13-21/h2,4,6-7,9,13,15H,3,5,8,10-12H2,1H3,(H2,19,23)/t15-/m1/s1
• InChIKey: DDKZDFUKJWJJBZ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.678457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0209867
• LogD (pH = 7.4): 0.6382436
• Log P: 0.7950214
• 摩尔折射率: 94.6607 cm^3
• 极化性: 36.59924 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8